logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04988941

 MMsINC code: MMs00821037
Type: Ionized
Formula: C17H23N2O+
SMILES:   O(C)c1c2c(cccc2)c(cc1)C[NH+]1CCN(CC1)C
InChI:   InChI=1/C17H22N2O/c1-18-9-11-19(12-10-18)13-14-7-8-17(20-2)16-6-4-3-5-15(14)16/h3-8H,9-13H2,1-2H3/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=87.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.20693  SlogP: 1.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122067  Sterimol/B1: 2.2244  Sterimol/B2: 3.58128  Sterimol/B3: 5.34843
  Sterimol/B4: 6.22861  Sterimol/L: 15.4955 
 
 Surface and Volume Properties
  Accessible surface: 532.189  Positive charged surface: 426.129  Negative charged surface: 96.603  Volume: 290.875
  Hydrophobic surface: 507.289  Hydrophilic surface: 24.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00821036
CHEMBRIDGE-ZINC04988941